2-bromo-6-(1-cyclobutylethylamino)benzonitrile

C13H15BrN2 — CID 114881422

IUPAC2-bromo-6-(1-cyclobutylethylamino)benzonitrile
SMILESCC(Nc1cccc(Br)c1C#N)C1CCC1
InChIInChI=1S/C13H15BrN2/c1-9(10-4-2-5-10)16-13-7-3-6-12(14)11(13)8-15/h3,6-7,9-10,16H,2,4-5H2,1H3
InChIKeyTXXXKJHDUFUQHA-UHFFFAOYSA-N
MW279.18 g/mol
LogP3.92
Rot. Bonds3

About 2-bromo-6-(1-cyclobutylethylamino)benzonitrile

2-bromo-6-(1-cyclobutylethylamino)benzonitrile (PubChem CID 114881422) has the molecular formula C13H15BrN2 and a molecular weight of 279.18 g/mol. Its IUPAC name is 2-bromo-6-(1-cyclobutylethylamino)benzonitrile.

Molecular Properties

Compound Name2-bromo-6-(1-cyclobutylethylamino)benzonitrile
PubChem CID114881422
Molecular FormulaC13H15BrN2
Molecular Weight279.18 g/mol
Exact Mass278.04
IUPAC Name2-bromo-6-(1-cyclobutylethylamino)benzonitrile
SMILESCC(Nc1cccc(Br)c1C#N)C1CCC1
InChIInChI=1S/C13H15BrN2/c1-9(10-4-2-5-10)16-13-7-3-6-12(14)11(13)8-15/h3,6-7,9-10,16H,2,4-5H2,1H3
InChIKeyTXXXKJHDUFUQHA-UHFFFAOYSA-N
XLogP3.92
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.18
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(1-cyclobutylethylamino)benzonitrile?
The IUPAC name of 2-bromo-6-(1-cyclobutylethylamino)benzonitrile (CID 114881422) is 2-bromo-6-(1-cyclobutylethylamino)benzonitrile.
What is the SMILES notation for 2-bromo-6-(1-cyclobutylethylamino)benzonitrile?
The canonical SMILES for 2-bromo-6-(1-cyclobutylethylamino)benzonitrile is CC(Nc1cccc(Br)c1C#N)C1CCC1.
What is the InChIKey of 2-bromo-6-(1-cyclobutylethylamino)benzonitrile?
The InChIKey is TXXXKJHDUFUQHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2/c1-9(10-4-2-5-10)16-13-7-3-6-12(14)11(13)8-15/h3,6-7,9-10,16H,2,4-5H2,1H3.
What are the key properties of 2-bromo-6-(1-cyclobutylethylamino)benzonitrile?
2-bromo-6-(1-cyclobutylethylamino)benzonitrile has a molecular weight of 279.18 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-(1-cyclobutylethylamino)benzonitrile is sourced from PubChem (CID 114881422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).